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5-Cyano-2-Fluorobenzoic Acid Methyl Ester - ≥98%, high purity , CAS No.337362-21-7
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
2-halobenzoic acids and derivatives Benzoyl derivatives Benzonitriles Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Nitriles Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzonitrile - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl 5-cyano-2-fluorobenzoate
INCHI
InChI=1S/C9H6FNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
InChIKey
ZIQLDZYJUIPASJ-UHFFFAOYSA-N
Smiles
COC(=O)C1=C(C=CC(=C1)C#N)F
Isomeric SMILES
COC(=O)C1=C(C=CC(=C1)C#N)F
Alternate CAS
337362-21-7
PubChem CID
55265274
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
179.150 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
179.038 Da
Monoisotopic Mass
179.038 Da
Topological Polar Surface Area
50.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
245.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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